#------------------------------------------------------------------------------
#$Date: 2026-03-17 01:01:54 +0100 (Tue 17 de Mar de 2026) $
#$Revision: 305105 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720714.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720714
loop_
_publ_author_name
'Zhai, Zhi-Min'
'Bao, Song-Song'
'Xu, Yan'
'Qian, Teng'
'Zheng, Li-Min'
_publ_section_title
;
 Chiral inversion of macroscopic helical structures in coordination
 polymers induced by lanthanide ions †
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT03094C
_journal_year                    2026
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C27 H39 Ho N3 O9 P3'
_chemical_formula_sum            'C27 H39 Ho N3 O9 P3'
_chemical_formula_weight         807.45
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-11-28 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.7508(6)
_cell_length_b                   15.7508(6)
_cell_length_c                   24.0699(11)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.530
_cell_measurement_theta_min      2.585
_cell_volume                     5171.4(4)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37413
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         1.716
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         5.278
_refine_diff_density_min         -4.539
_refine_diff_density_rms         0.234
_refine_ls_abs_structure_details
;
 Flack x determined using 1906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.1113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1610P)²+73.6996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2881
_refine_ls_wR_factor_ref         0.3076
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5220
_reflns_number_total             6084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03094c2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        5171.4(5)
_cod_database_code               7720714
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.826
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 1.01617(18) 0.02120(11) 0.0899(6) 0.0666(5) Uani 1 1 d . . . . .
P1 P 0.9977(8) 0.1911(7) 0.0318(7) 0.082(3) Uani 1 1 d D . . . .
P2 P 0.8241(7) -0.0694(7) 0.1543(6) 0.069(2) Uani 1 1 d . . . . .
P3 P 1.1981(7) 0.0538(9) 0.0002(6) 0.091(3) Uani 1 1 d D U . . .
C1 C 0.8755(17) 0.172(3) 0.023(2) 0.136(11) Uani 1 1 d D U . . .
H1A H 0.858916 0.200486 0.054638 0.163 Uiso 1 1 calc R U . . .
H1B H 0.872770 0.204833 -0.011461 0.163 Uiso 1 1 calc DR U . . .
N1 N 0.803(3) 0.065(3) 0.019(2) 0.141(10) Uani 1 1 d D U . . .
H1C H 0.814396 0.033038 0.046986 0.169 Uiso 1 1 calc R U . . .
H1D H 0.811125 0.041441 -0.013723 0.169 Uiso 1 1 calc R U . . .
C2 C 0.695(3) 0.043(3) 0.0232(19) 0.166(11) Uani 1 1 d D U . . .
H2 H 0.692137 0.062003 0.062409 0.199 Uiso 1 1 calc R U . . .
C3 C 0.628(4) -0.068(4) 0.026(3) 0.175(16) Uani 1 1 d D U . . .
H3A H 0.659048 -0.097358 0.047987 0.262 Uiso 1 1 calc R U . . .
H3B H 0.565324 -0.083643 0.042691 0.262 Uiso 1 1 calc R U . . .
H3C H 0.616283 -0.095407 -0.012013 0.262 Uiso 1 1 calc R U . . .
C4 C 0.665(2) 0.104(2) -0.0080(13) 0.184(11) Uani 1 1 d DG U . . .
C5 C 0.590(3) 0.114(3) 0.0151(17) 0.238(19) Uani 1 1 d DG U . . .
H5 H 0.560510 0.082036 0.049197 0.285 Uiso 1 1 calc DR U . . .
C6 C 0.557(4) 0.170(4) -0.012(3) 0.24(2) Uani 1 1 d DG U . . .
H6 H 0.505134 0.176891 0.004076 0.290 Uiso 1 1 calc R U . . .
C7 C 0.599(4) 0.216(3) -0.062(3) 0.27(2) Uani 1 1 d DG U . . .
H7 H 0.576626 0.254718 -0.079895 0.318 Uiso 1 1 calc R U . . .
C8 C 0.674(3) 0.206(4) -0.0847(19) 0.24(2) Uani 1 1 d DG U . . .
H8 H 0.703496 0.237691 -0.118747 0.289 Uiso 1 1 calc R U . . .
C9 C 0.707(2) 0.150(3) -0.0579(13) 0.236(18) Uani 1 1 d DG U . . .
H9 H 0.758874 0.142837 -0.073627 0.283 Uiso 1 1 calc DR U . . .
C10 C 0.756(3) -0.199(3) 0.1591(13) 0.083(10) Uani 1 1 d D . . . .
H10A H 0.751564 -0.217308 0.198779 0.099 Uiso 1 1 calc R U . . .
H10B H 0.688641 -0.221485 0.145891 0.099 Uiso 1 1 calc R U . . .
N2 N 0.794(2) -0.2543(18) 0.1281(12) 0.083(6) Uani 1 1 d D U . . .
H2A H 0.856760 -0.233646 0.139374 0.100 Uiso 1 1 calc R U . . .
H2B H 0.796221 -0.240369 0.091265 0.100 Uiso 1 1 calc R U . . .
C11 C 0.7324(18) -0.366(2) 0.1361(13) 0.101(7) Uani 1 1 d D U . . .
H11 H 0.740634 -0.377339 0.176172 0.121 Uiso 1 1 calc R U . . .
C12 C 0.784(3) -0.411(2) 0.1042(18) 0.110(10) Uani 1 1 d D U . . .
H12A H 0.853444 -0.376881 0.113804 0.164 Uiso 1 1 calc R U . . .
H12B H 0.754205 -0.480692 0.114105 0.164 Uiso 1 1 calc R U . . .
H12C H 0.776158 -0.405266 0.064235 0.164 Uiso 1 1 calc R U . . .
C13 C 0.6277(17) -0.4045(13) 0.1290(8) 0.114(8) Uani 1 1 d D U . . .
C14 C 0.565(2) -0.448(2) 0.1736(10) 0.146(13) Uani 1 1 d D U . . .
H14 H 0.590005 -0.452543 0.208574 0.175 Uiso 1 1 calc R U . . .
C15 C 0.465(2) -0.484(3) 0.1669(13) 0.175(15) Uani 1 1 d D U . . .
H15 H 0.421744 -0.514106 0.197428 0.210 Uiso 1 1 calc R U . . .
C16 C 0.428(2) -0.478(3) 0.1157(15) 0.156(15) Uani 1 1 d D U . . .
H16 H 0.359759 -0.502945 0.111061 0.187 Uiso 1 1 calc R U . . .
C17 C 0.491(2) -0.434(2) 0.0713(12) 0.144(13) Uani 1 1 d D U . . .
H17 H 0.466442 -0.429639 0.036259 0.173 Uiso 1 1 calc R U . . .
C18 C 0.591(2) -0.398(2) 0.0780(9) 0.110(10) Uani 1 1 d D U . . .
H18 H 0.634496 -0.367955 0.047587 0.132 Uiso 1 1 calc R U . . .
C19 C 1.3100(19) 0.162(2) -0.019(2) 0.145(11) Uani 1 1 d D U . . .
H19A H 1.352960 0.187777 0.013823 0.174 Uiso 1 1 calc R U . . .
H19B H 1.344349 0.144408 -0.047296 0.174 Uiso 1 1 calc R U . . .
N3 N 1.295(4) 0.239(3) -0.042(2) 0.153(10) Uani 1 1 d D U . . .
H3D H 1.233492 0.224969 -0.031912 0.183 Uiso 1 1 calc R U . . .
H3E H 1.295893 0.235052 -0.079328 0.183 Uiso 1 1 calc R U . . .
C20 C 1.365(3) 0.346(3) -0.026(3) 0.185(11) Uani 1 1 d D U . . .
H20 H 1.366315 0.356481 0.015289 0.222 Uiso 1 1 calc R U . . .
C21 C 1.324(4) 0.406(3) -0.058(2) 0.201(16) Uani 1 1 d D U . . .
H21A H 1.261310 0.391657 -0.040948 0.301 Uiso 1 1 calc R U . . .
H21B H 1.370869 0.476154 -0.054640 0.301 Uiso 1 1 calc R U . . .
H21C H 1.313776 0.386474 -0.096750 0.301 Uiso 1 1 calc R U . . .
C22 C 1.459(3) 0.360(2) -0.0458(15) 0.204(12) Uani 1 1 d D U . . .
C23 C 1.532(3) 0.377(4) -0.008(2) 0.241(19) Uani 1 1 d D U . . .
H23 H 1.521616 0.380012 0.030260 0.289 Uiso 1 1 calc R U . . .
C24 C 1.620(4) 0.390(5) -0.028(2) 0.26(2) Uani 1 1 d D U . . .
H24 H 1.670957 0.402310 -0.001948 0.316 Uiso 1 1 calc R U . . .
C25 C 1.635(4) 0.385(4) -0.084(3) 0.27(2) Uani 1 1 d D U . . .
H25 H 1.696044 0.393502 -0.096746 0.328 Uiso 1 1 calc R U . . .
C26 C 1.562(4) 0.368(5) -0.121(2) 0.26(2) Uani 1 1 d D U . . .
H26 H 1.572035 0.366084 -0.159602 0.309 Uiso 1 1 calc R U . . .
C27 C 1.473(4) 0.355(4) -0.1022(17) 0.230(18) Uani 1 1 d D U . . .
H27 H 1.421979 0.342791 -0.127766 0.276 Uiso 1 1 calc R U . . .
O1 O 1.0094(19) 0.112(2) -0.0021(11) 0.094(8) Uani 1 1 d . . . . .
O2 O 1.0062(17) 0.1643(17) 0.0912(10) 0.081(6) Uani 1 1 d . . . . .
O3 O 1.067(3) 0.299(2) 0.0194(17) 0.148(15) Uani 1 1 d . . . . .
O4 O 0.9246(16) -0.0361(17) 0.1767(10) 0.068(5) Uani 1 1 d . . . . .
O5 O 0.8416(18) -0.0446(15) 0.0928(10) 0.078(6) Uani 1 1 d . . . . .
O6 O 0.7633(18) -0.0369(18) 0.1839(11) 0.079(6) Uani 1 1 d . . . . .
O7 O 1.1642(17) 0.088(2) 0.0465(9) 0.093(6) Uani 1 1 d . U . . .
O8 O 1.2136(19) -0.027(2) 0.0136(11) 0.101(6) Uani 1 1 d . U . . .
O9 O 1.1385(15) 0.029(2) -0.0526(9) 0.094(6) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Ho1 O7 90.1(10) 5_665 . ?
O9 Ho1 O1 88.6(9) 5_665 5_665 ?
O7 Ho1 O1 82.3(9) . 5_665 ?
O9 Ho1 O4 77.9(8) 5_665 6_544 ?
O7 Ho1 O4 83.4(7) . 6_544 ?
O1 Ho1 O4 160.3(8) 5_665 6_544 ?
O9 Ho1 O2 164.2(8) 5_665 . ?
O7 Ho1 O2 96.3(10) . . ?
O1 Ho1 O2 78.0(9) 5_665 . ?
O4 Ho1 O2 117.1(8) 6_544 . ?
O9 Ho1 O5 101.7(8) 5_665 . ?
O7 Ho1 O5 153.9(7) . . ?
O1 Ho1 O5 120.8(9) 5_665 . ?
O4 Ho1 O5 76.6(7) 6_544 . ?
O2 Ho1 O5 78.6(7) . . ?
O9 Ho1 O4 75.3(7) 5_665 . ?
O7 Ho1 O4 147.5(7) . . ?
O1 Ho1 O4 68.7(9) 5_665 . ?
O4 Ho1 O4 120.3(7) 6_544 . ?
O2 Ho1 O4 91.9(7) . . ?
O5 Ho1 O4 58.6(7) . . ?
O9 Ho1 O1 138.8(8) 5_665 . ?
O7 Ho1 O1 71.2(8) . . ?
O1 Ho1 O1 123.0(9) 5_665 . ?
O4 Ho1 O1 64.1(8) 6_544 . ?
O2 Ho1 O1 56.9(8) . . ?
O5 Ho1 O1 84.9(7) . . ?
O4 Ho1 O1 137.2(7) . . ?
O2 P1 O3 112.4(17) . . ?
O2 P1 O1 102.0(14) . . ?
O3 P1 O1 119(2) . . ?
O2 P1 C1 107.5(18) . . ?
O3 P1 C1 106(2) . . ?
O1 P1 C1 109.9(19) . . ?
O6 P2 O4 117.4(14) . . ?
O6 P2 O5 116.6(13) . . ?
O4 P2 O5 103.6(14) . . ?
O6 P2 C10 104.3(16) . . ?
O4 P2 C10 107.6(15) . . ?
O5 P2 C10 106.6(13) . . ?
O7 P3 O8 114.1(15) . . ?
O7 P3 O9 116.8(15) . . ?
O8 P3 O9 108.2(17) . . ?
O7 P3 C19 103(2) . . ?
O8 P3 C19 112.1(17) . . ?
O9 P3 C19 102.5(19) . . ?
N1 C1 P1 111(2) . . ?
N1 C1 H1A 109.5 . . ?
P1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 N1 C2 113(3) . . ?
C1 N1 H1C 109.0 . . ?
C2 N1 H1C 109.0 . . ?
C1 N1 H1D 109.0 . . ?
C2 N1 H1D 109.0 . . ?
H1C N1 H1D 107.8 . . ?
C4 C2 C3 120(3) . . ?
C4 C2 N1 119(3) . . ?
C3 C2 N1 108(3) . . ?
C4 C2 H2 101.7 . . ?
C3 C2 H2 101.7 . . ?
N1 C2 H2 101.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C2 116(2) . . ?
C9 C4 C2 124(2) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
N2 C10 P2 117(3) . . ?
N2 C10 H10A 108.0 . . ?
P2 C10 H10A 108.0 . . ?
N2 C10 H10B 108.0 . . ?
P2 C10 H10B 108.0 . . ?
H10A C10 H10B 107.3 . . ?
C10 N2 C11 113(2) . . ?
C10 N2 H2A 108.9 . . ?
C11 N2 H2A 108.9 . . ?
C10 N2 H2B 108.9 . . ?
C11 N2 H2B 108.9 . . ?
H2A N2 H2B 107.7 . . ?
C13 C11 C12 120(2) . . ?
C13 C11 N2 113.4(18) . . ?
C12 C11 N2 107(2) . . ?
C13 C11 H11 105.0 . . ?
C12 C11 H11 105.0 . . ?
N2 C11 H11 105.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.1(17) . . ?
C18 C13 C11 120.1(11) . . ?
C14 C13 C11 119.8(11) . . ?
C13 C14 C15 119.9(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.8(17) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.1(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.0(17) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N3 C19 P3 113(3) . . ?
N3 C19 H19A 108.9 . . ?
P3 C19 H19A 108.9 . . ?
N3 C19 H19B 108.9 . . ?
P3 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 N3 C20 120(4) . . ?
C19 N3 H3D 107.3 . . ?
C20 N3 H3D 107.3 . . ?
C19 N3 H3E 107.3 . . ?
C20 N3 H3E 107.3 . . ?
H3D N3 H3E 106.9 . . ?
C22 C20 N3 101(3) . . ?
C22 C20 C21 116(3) . . ?
N3 C20 C21 104(3) . . ?
C22 C20 H20 111.5 . . ?
N3 C20 H20 111.5 . . ?
C21 C20 H20 111.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 121(4) . . ?
C23 C22 C20 119.8(19) . . ?
C27 C22 C20 120(2) . . ?
C22 C23 C24 120(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 121(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 121(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 119(4) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
P1 O1 Ho1 156.6(16) . 6_544 ?
P1 O1 Ho1 92.6(11) . . ?
Ho1 O1 Ho1 108.4(11) 6_544 . ?
P1 O2 Ho1 108.3(11) . . ?
P2 O4 Ho1 145.3(12) . 5_665 ?
P2 O4 Ho1 98.5(10) . . ?
Ho1 O4 Ho1 114.8(9) 5_665 . ?
P2 O5 Ho1 99.2(12) . . ?
P3 O7 Ho1 131.8(15) . . ?
P3 O9 Ho1 134.9(14) . 6_544 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O9 2.25(2) 5_665 ?
Ho1 O7 2.28(2) . ?
Ho1 O1 2.28(3) 5_665 ?
Ho1 O4 2.33(2) 6_544 ?
Ho1 O2 2.34(2) . ?
Ho1 O5 2.41(2) . ?
Ho1 O4 2.44(2) . ?
Ho1 O1 2.67(3) . ?
P1 O2 1.52(2) . ?
P1 O3 1.52(3) . ?
P1 O1 1.57(3) . ?
P1 C1 1.805(14) . ?
P2 O6 1.47(2) . ?
P2 O4 1.50(2) . ?
P2 O5 1.52(2) . ?
P2 C10 1.78(4) . ?
P3 O7 1.45(3) . ?
P3 O8 1.45(3) . ?
P3 O9 1.51(2) . ?
P3 C19 1.798(14) . ?
C1 N1 1.49(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N1 C2 1.55(4) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C2 C4 1.47(3) . ?
C2 C3 1.53(4) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N2 1.48(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N2 C11 1.54(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C11 C13 1.455(14) . ?
C11 C12 1.52(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.382(12) . ?
C13 C14 1.386(12) . ?
C14 C15 1.388(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N3 1.449(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N3 C20 1.53(3) . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
C20 C22 1.46(2) . ?
C20 C21 1.58(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.380(14) . ?
C22 C27 1.383(19) . ?
C23 C24 1.381(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(19) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1C O5 0.91 1.85 2.75(4) 169.1 . yes
N1 H1D O2 0.91 1.74 2.64(5) 173.1 6_544 yes
N2 H2B O6 0.91 1.78 2.68(4) 167.9 6_544 yes
N2 H2A O8 0.91 2.13 2.99(4) 157.5 5_665 yes
N3 H3E O8 0.91 1.93 2.78(6) 155.1 6_544 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 C1 N1 -75(4) . . . . ?
O3 P1 C1 N1 165(4) . . . . ?
O1 P1 C1 N1 36(4) . . . . ?
P1 C1 N1 C2 169(3) . . . . ?
C1 N1 C2 C4 44(5) . . . . ?
C1 N1 C2 C3 -174(5) . . . . ?
C3 C2 C4 C5 71(5) . . . . ?
N1 C2 C4 C5 -151(3) . . . . ?
C3 C2 C4 C9 -109(5) . . . . ?
N1 C2 C4 C9 29(3) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C2 C4 C5 C6 180.00(12) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C2 C4 C9 C8 180.00(13) . . . . ?
O6 P2 C10 N2 174(2) . . . . ?
O4 P2 C10 N2 -60(3) . . . . ?
O5 P2 C10 N2 50(3) . . . . ?
P2 C10 N2 C11 178(2) . . . . ?
C10 N2 C11 C13 48(3) . . . . ?
C10 N2 C11 C12 -177(3) . . . . ?
C12 C11 C13 C18 -64(3) . . . . ?
N2 C11 C13 C18 64(2) . . . . ?
C12 C11 C13 C14 116(3) . . . . ?
N2 C11 C13 C14 -116(2) . . . . ?
C13 C14 C15 C16 0.1(9) . . . . ?
C14 C15 C16 C17 -0.1(12) . . . . ?
C15 C16 C17 C18 0.1(13) . . . . ?
C14 C13 C18 C17 0.0(9) . . . . ?
C11 C13 C18 C17 180.0(6) . . . . ?
C16 C17 C18 C13 0.0(12) . . . . ?
O7 P3 C19 N3 -67(4) . . . . ?
O8 P3 C19 N3 170(3) . . . . ?
O9 P3 C19 N3 55(4) . . . . ?
P3 C19 N3 C20 140(4) . . . . ?
C19 N3 C20 C22 60(5) . . . . ?
C19 N3 C20 C21 -179(4) . . . . ?
N3 C20 C22 C23 -114(4) . . . . ?
C21 C20 C22 C23 133(4) . . . . ?
N3 C20 C22 C27 65(4) . . . . ?
C21 C20 C22 C27 -47(4) . . . . ?
C20 C22 C23 C24 -179.9(8) . . . . ?
C22 C23 C24 C25 -0.4(18) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C25 C26 C27 -1(3) . . . . ?
C25 C26 C27 C22 1(2) . . . . ?
C23 C22 C27 C26 -0.5(18) . . . . ?
C20 C22 C27 C26 179.7(11) . . . . ?
O2 P1 O1 Ho1 159(4) . . . 6_544 ?
O3 P1 O1 Ho1 -77(5) . . . 6_544 ?
C1 P1 O1 Ho1 45(5) . . . 6_544 ?
O2 P1 O1 Ho1 4.0(13) . . . . ?
O3 P1 O1 Ho1 128.2(17) . . . . ?
C1 P1 O1 Ho1 -109.8(17) . . . . ?
O3 P1 O2 Ho1 -133(2) . . . . ?
O1 P1 O2 Ho1 -4.8(16) . . . . ?
C1 P1 O2 Ho1 110.7(17) . . . . ?
O6 P2 O4 Ho1 32(3) . . . 5_665 ?
O5 P2 O4 Ho1 162(2) . . . 5_665 ?
C10 P2 O4 Ho1 -85(3) . . . 5_665 ?
O6 P2 O4 Ho1 -131.7(13) . . . . ?
O5 P2 O4 Ho1 -1.5(12) . . . . ?
C10 P2 O4 Ho1 111.2(12) . . . . ?
O6 P2 O5 Ho1 132.2(13) . . . . ?
O4 P2 O5 Ho1 1.5(12) . . . . ?
C10 P2 O5 Ho1 -111.9(14) . . . . ?
O8 P3 O7 Ho1 -73(2) . . . . ?
O9 P3 O7 Ho1 54(3) . . . . ?
C19 P3 O7 Ho1 165(2) . . . . ?
O7 P3 O9 Ho1 -7(3) . . . 6_544 ?
O8 P3 O9 Ho1 123(2) . . . 6_544 ?
C19 P3 O9 Ho1 -118(2) . . . 6_544 ?
